MMsINC Database Search


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MMsINC code: MMs02800791

Type: Ionized
Formula: C₁₈H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(c1c(cc(nc1OCC[NH+](C)C)C)C)c1ccccc1C

InChI:

InChI=1/C18H24N2O3S/c1-13-8-6-7-9-16(13)24(21,22)17-14(2)12-15(3)19-18(17)23-11-10-20(4)5/h6-9,12H,10-11H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9654 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -2.96076	SlogP: 1.36296	Reactive groups: 0

Topological Properties
Globularity: 0.19502	Sterimol/B1: 2.4852	Sterimol/B2: 2.94235	Sterimol/B3: 6.37383
Sterimol/B4: 7.17225	Sterimol/L: 12.9001

Surface and Volume Properties
Accessible surface: 555.732	Positive charged surface: 391.222	Negative charged surface: 164.51	Volume: 344.375
Hydrophobic surface: 467.133	Hydrophilic surface: 88.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02800790
PUBCHEM-ZINC01388763